ACCESSION: MSBNK-RIKEN-PR305121
RECORD_TITLE: Yohimbic Acid; LC-ESI-QTOF; MS2
DATE: 2019.03.28
AUTHORS: Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
LICENSE: CC BY-NC-SA
PUBLICATION: Tsugawa H., Nakabayashi R., Mori T., Yamada Y., Takahashi M., Rai A., Sugiyama R., Yamamoto H., Nakaya T., Yamazaki M., Kooke R., Bac-Molenaar JA., Oztolan-Erol N., Keurentjes JJB., Arita M., Saito K. (2019) "A cheminformatics approach to characterize metabolomes in stable-isotope-labeled organisms" Nature Methods 16(4):295-298. [doi:10.1038/s41592-019-0358-2]
COMMENT: registered in RIKEN PlaSMA

CH$NAME: Yohimbic Acid
CH$COMPOUND_CLASS: Corynanthean-type alkaloids
CH$FORMULA: C₂₀H₂₄N₂O₃
CH$EXACT_MASS: 340.423
CH$SMILES: OC1CCC2CN3CCC4=C(NC5=CC=CC=C45)C3CC2C1C(O)=O
CH$IUPAC: InChI=1S/C20H24N2O3/c23-17-6-5-11-10-22-8-7-13-12-3-1-2-4-15(12)21-19(13)16(22)9-14(11)18(17)20(24)25/h1-4,11,14,16-18,21,23H,5-10H2,(H,24,25)
CH$LINK: INCHIKEY AADVZSXPNRLYLV-UHFFFAOYSA-N

AC$INSTRUMENT: LC, Waters Acquity UPLC System; MS, Waters Xevo G2 Q-Tof
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 6V
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 800/h
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 450 C
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE -2.75 kV
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity bridged ethyl hybrid C18 (1.7 um, 2.1 mm * 100 mm, Waters)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT A/B = (99.5%/0.5% at 0 min, 99.5%/0.5% at 0.1 min, 20%/80% at 10 min, 0.5%/99.5% at 10.1 min, 0.5%/99.5% at 12.0 min, 99.5%/0.5% at 12.1 min, 99.5%/0.5% at 15.0 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 ml/min at 0 min, 0.3 ml/min at 10 min, 0.4 ml/min at 10.1 min, 0.4 ml/min at 14.4 min, 0.3 ml/min at 14.5 min
AC$CHROMATOGRAPHY: RETENTION_TIME 3.814383
AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 339.17141614783

PK$SPLASH: splash10-004i-0390000000-7d3e82eacea2c63a18f4
PK$NUM_PEAK: 66
PK$PEAK: m/z int. rel.int.
  69.03568 25.0 25
  116.04962 19.0 19
  130.06358 21.0 21
  142.06413 63.0 63
  143.07413 54.0 54
  144.08365 41.0 41
  150.09706 14.0 14
  155.07214 160.0 160
  156.07979 100.0 100
  168.06076 15.0 15
  169.07156 27.0 27
  169.07814 94.0 94
  169.09033 18.0 18
  170.06982 13.0 13
  178.09126 21.0 21
  180.06906 15.0 15
  182.0726 14.0 14
  182.08937 24.0 24
  183.09015 45.0 45
  183.0992 36.0 36
  185.10399 16.0 16
  194.09177 24.0 24
  197.11089 14.0 14
  210.10928 13.0 13
  210.1252 22.0 22
  211.12311 78.0 78
  220.10669 13.0 13
  221.1032 26.0 26
  221.11833 13.0 13
  223.12549 13.0 13
  224.11743 22.0 22
  227.90326 22.0 22
  236.12724 15.0 15
  238.11684 13.0 13
  238.14842 13.0 13
  239.15862 30.0 30
  246.13673 15.0 15
  248.12628 15.0 15
  248.14342 16.0 16
  249.14021 19.0 19
  252.14755 23.0 23
  264.13849 18.0 18
  265.16745 13.0 13
  267.15405 28.0 28
  268.19312 13.0 13
  273.13599 30.0 30
  275.14429 20.0 20
  275.15955 13.0 13
  277.17007 1000.0 999
  278.17303 213.0 213
  278.18826 27.0 27
  279.17108 18.0 18
  279.18646 39.0 39
  280.17966 15.0 15
  291.13455 14.0 14
  293.15988 218.0 218
  293.17279 77.0 77
  294.17059 38.0 38
  295.17804 188.0 188
  295.19754 15.0 15
  296.18686 144.0 144
  297.17368 15.0 15
  321.15485 34.0 34
  321.1712 13.0 13
  322.16763 18.0 18
  339.16074 38.0 38
//